(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione

C19H19ClO5 — CID 54060479

IUPAC(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO5/c20-14-8-6-13(7-9-14)11-16(22)18(24)19(25)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,21-23H,10-11H2/t15?,16?,17-/m1/s1
InChIKeyLZIXMEAISDOTHB-OFLPRAFFSA-N
MW362.81 g/mol
LogP1.35
Rot. Bonds8

About (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione

(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione (PubChem CID 54060479) has the molecular formula C19H19ClO5 and a molecular weight of 362.81 g/mol. Its IUPAC name is (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione.

Molecular Properties

Compound Name(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
PubChem CID54060479
Molecular FormulaC19H19ClO5
Molecular Weight362.81 g/mol
Exact Mass362.09
IUPAC Name(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione
SMILESO=C(C(=O)[C@H](O)C(O)Cc1ccccc1)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO5/c20-14-8-6-13(7-9-14)11-16(22)18(24)19(25)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,21-23H,10-11H2/t15?,16?,17-/m1/s1
InChIKeyLZIXMEAISDOTHB-OFLPRAFFSA-N
XLogP1.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-1-(4-chlorophenyl)-2,3,6,7-tetrahydroxy-8-phenyloctane-4,5-dione
CID 90985190
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
CID 54178101
1-(4-chlorophenyl)-2-phenylethanol
CID 10966396
(3R,6S)-1,8-bis(2-chlorophenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 54545376
(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one
CID 166922003
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2R)-3-(4-benzylphenyl)-2-hydroxypropanoic acid
CID 150376143
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione?
The IUPAC name of (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione (CID 54060479) is (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione.
What is the SMILES notation for (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione?
The canonical SMILES for (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione is O=C(C(=O)[C@H](O)C(O)Cc1ccccc1)C(O)Cc1ccc(Cl)cc1.
What is the InChIKey of (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione?
The InChIKey is LZIXMEAISDOTHB-OFLPRAFFSA-N. The full InChI is InChI=1S/C19H19ClO5/c20-14-8-6-13(7-9-14)11-16(22)18(24)19(25)17(23)15(21)10-12-4-2-1-3-5-12/h1-9,15-17,21-23H,10-11H2/t15?,16?,17-/m1/s1.
What are the key properties of (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione?
(5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione has a molecular weight of 362.81 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-chlorophenyl)-2,5,6-trihydroxy-7-phenylheptane-3,4-dione is sourced from PubChem (CID 54060479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).